Publications: 2017

 

402. Hoerner, P., Schlegel, H. B.; Angular Dependence of Ionization by Circularly Polarized Light Calculated with Time-Dependent Configuration Interaction with an Absorbing Potential. J. Phys. Chem. A 2017, 121, 13361343 (10.1021/acs.jpca.6b11415).

403. Thapa, B.; Munk, B. H.; Burrows, C. J.; Schlegel, H. B.; Computational Study of Oxidation of Guanine by Singlet Oxygen (1Dg) and Formation of Guanine:Lysine Cross-Links. Chem. Eur. J. 2017, 23, 58045813 (10.1002/chem.201700231).

404. Fan, L.; Lee, S. K.; Tu, Y.-J.; Mignolet, B.; Couch, D.; Dorney, K.; Nguyen, Q.; Woodbridge, L.; Murnane, M.; Remacle, F.; Schlegel, H. B.; Li, W.; A New Electron-Ion Coincidence 3D Momentum-Imaging Method and Its Application in Probing Strong Field Dynamics of 2-Phenylethyl-N,N-Dimethylamine. J. Chem. Phys. 2017, 147, 013920 (10.1063/1.4981526).

405. Tu, Y.-J.; Njus, D.; Schlegel, H. B.; A theoretical study of ascorbic acid oxidation and HOO. / O2.- scavenging mechanisms. Org. Biomol. Chem. 2017, 15, 44174431 (10.1039/c7ob00791d).

406. Kpogo, K. K.; Mazumder, S.; Wang, D.; Schlegel, H. B.; Fiedler, A. T.; Verani, C. N.; Bimetallic Cooperativity in Proton Reduction with an Amido-bridged Cobalt Catalyst. Chem. Eur. J. 2017, 23, 92729279 (10.1002/chem.201701982).

407. Baydoun, H.; Mazumder, S.; Schlegel, H. B.; Verani, C. N.; Deactivation of a Cobalt Catalyst for Water Reduction through Valence Tautomerism. Chem. Eur. J. 2017, 23, 9266 9271 (10.1002/chem.201701783).

408. Thapa, B.; Schlegel, H. B.; Improved pKa Prediction of Substituted Alcohols, Phenols and Hydroperoxides in Aqueous Medium Using DFT and a Cluster-Continuum Solvation Model. J. Phys. Chem. A 2017, 121, 4698-4706 (10.1021/acs.jpca.7b03907).

409. Hoerner, P.; Schlegel, H. B.; Angular Dependence of Strong Field Ionization of CH3X (X = F, Cl, Br, I) using Time-Dependent Configuration Interaction with an Absorbing Potential. J. Phys. Chem. A 2017, 121, 59405946 (10.1021/acs.jpca.7b06108).

410. Peters, W. K.; Couch, D. E.; Mignolet, B.; Shi, X.; Nguyen, Q. L.; Fortenberry, R. C.; Schlegel, H. B.; Remacle, R.; Kapteyn, H. C.; Murnane, M. M.; Li, W.; Ultrafast 25 fs relaxation in highly excited states of methyl azide mediated by strong nonadiabatic coupling. Proc. Nat. Acad. Sci. 2017, (in press) (10.1073/pnas.1712566114).

411. Ekanayake, D. M. B.; Kulesa, K. M.; Singh, J.; Kpogo, K. K.; Schlegel, H. B.; Mazumder, S.; Verani, C. N.; A pentadentate nitrogen-rich copper electrocatalyst for water reduction with pH-dependent molecular mechanisms. Dalton Trans. 2017, (in press) (10.1039/C7DT02711G).

412. Corbin, B. A.; Hovey, J. L.; Thapa, B.; Schlegel, H. B.; Allen, M. J.; Luminescence Differences between Two Complexes of Divalent Europium. J. Organomet. Chem. (in press) (10.1016/j.jorganchem.2017.09.007).

413. Winney, A. H; Lee, S. K.; Lin, Y. F.; Liao, Q.; Adhikari, P.; Basnayake, G.; Schlegel, H. B.; Li, W.; Attosecond Electron Correlation Dynamics in Double Ionization of Benzene Probed with Two-Electron Angular Streaking. Phys. Rev. Lett. 2017, 119, 123201 (10.1103/PhysRevLett.119.123201).